ethyl 1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 362768
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1OC)OC
• InChI: InChI=1S/C20H27N3O4/c1-4-27-20(24)14-6-5-9-23(12-14)13-15-11-21-22-19(15)17-8-7-16(25-2)10-18(17)26-3/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3,(H,21,22)
• InChIKey: YZNMQQVBCGOJTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.31079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.021594306
• LogD (pH = 7.4): 1.7957215
• Log P: 2.66828
• 摩尔折射率: 103.7243 cm^3
• 极化性: 41.252758 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.51
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 4